辅助多体波函数用于TDDFRT电子激发态：对分子电子跃迁表示的影响
Auxiliary many-body wavefunctions for TDDFRT electronic excited states: Consequences for the representation of molecular electronic transitions
AI总结：
本文研究了辅助多体波函数对电子跃迁自然轨道特征的影响，并探讨了其在时间依赖密度泛函响应理论中的应用与比较。
摘要：
本文报告了一项关于一组与光诱导电子跃迁相关的分子电子结构重组表示的研究，该研究在时间依赖密度泛函响应理论的框架下进行。更具体地说，本文研究了在时间依赖密度泛函响应理论的本原形式中不提供激发态近似的情况下，使用后验构造的辅助多体波函数对电子跃迁自然轨道特征的影响。研究了三种类型的此类辅助多体波函数，并讨论了相关矩阵（单电子缩减差分和跃迁密度矩阵）的结构和特性，并与电子跃迁的本原方程运动时间依赖密度泛函响应理论图像进行比较。例如，在这种框架下，可以推导出脱离和附着密度矩阵，而无需对单体缩减差分密度矩阵进行对角化。此外，还广泛讨论了常见的''出发/到达''波函数基于的电子跃迁表示。
英文摘要：
This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory. More precisely, the work related in this paper deals with the consequences, for the electronic transitions natural-orbital characterization, that are inherent to the use of auxiliary many-body wavefunctions constructed a posteriori and assigned to excited states - since time-dependent density-functional response theory does not provide excited state ansatze in its native formulation. Three types of such auxiliary many-body wavefunctions are studied, and the structure and spectral properties of the relevant matrices (the one-electron reduced difference and transition density matrices) is discussed and compared with the native equation-of-motion time-dependent density functional response theory picture of an electronic transition - we see for instance that within this framework the detachment and attachment density matrices can be derived without diagonalizing the one-body reduced difference density matrix. The common ''departure/arrival'' wavefunction-based representations of electronic transitions are also extensively discussed.
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